7-[(2,4-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 337719
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1c(cc(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(OC)ccc1CN1CCC2(C1)CC(=O)NC2=O
• InChI: InChI=1S/C16H20N2O4/c1-21-12-4-3-11(13(7-12)22-2)9-18-6-5-16(10-18)8-14(19)17-15(16)20/h3-4,7H,5-6,8-10H2,1-2H3,(H,17,19,20)
• InChIKey: GSFNSWYYJKTQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[(2,4-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-[(2,4-dimethoxyphenyl)methyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-(2,4-dimethoxybenzyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.147195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5557454
• LogD (pH = 7.4): -0.85199803
• Log P: 0.24747735
• Molar Refractivity: 80.6658 cm^3
• Polarizability: 31.47227 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.7
• LOG S: -2.26
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4